Build(deps): Bump actions/setup-python from 5 to 6 #6492
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Bumps [actions/setup-python](https://github.com/actions/setup-python) from 5 to 6. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](actions/setup-python@v5...v6) --- updated-dependencies: - dependency-name: actions/setup-python dependency-version: '6' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <[email protected]>
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Bumps [actions/setup-python](https://github.com/actions/setup-python) from 5 to 6. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](actions/setup-python@v5...v6) --- updated-dependencies: - dependency-name: actions/setup-python dependency-version: '6' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
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…w. (#6490) * Feature: add DFT-1/2 and shell DFT-1/2, currently only support PW esolver_ks_pw. * Added Sep, Sep_Cell, and VSep to organize the self-energy potential of DFT-1/2 * Added a new effective potential pot_sep for calculating the self-energy potential * Added initialization of the self-energy potential in the esolver_ks_pw control flow * Added the keyword SEP_FILES in the STRU file for reading self-energy potential files * Added the dfthalf_type keyword in INPUT to enable DFT-1/2 and shell DFT-1/2 * Fix: Compilation error in DeepKS unit tests after adding DFT-1/2 * Fix: Add the additional files to Makefile.Objects * Build(deps): Bump actions/setup-python from 5 to 6 (#6492) Bumps [actions/setup-python](https://github.com/actions/setup-python) from 5 to 6. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](actions/setup-python@v5...v6) --- updated-dependencies: - dependency-name: actions/setup-python dependency-version: '6' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> * [Refactor] Move hardware initializer out from esolver code (#6494) * Move hardware initializer out from esolver * Remove useless codes * Remove finalize code out * Feature: support NVTX profiling via timer_enable_nvtx flag (#6495) * Feature: support NVTX profiling via timer_enable_nvtx flag Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Add timer_enable_nvtx section in markdown Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix: Use __USE_NVTX macro to avoid NVTX linking errors in tests. Clarify in docs that timer_enable_nvtx parameter only takes effect on CUDA platforms. Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: Optimize Davidson by fusing operators, offloading CPU computation to GPU, and reducing memory transfers (#6493) * Perf: Optimize Diago_DavSubspace with GPU operators by adding and fusing custom kernels. Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: reduce memory allocation and copy in Diago_DavSubspace::diag_zhegvx Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: Replace loop-based 2D copy and memset with memcpy_2d_op, memset_2d_op Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: use warp reduce instead of shared memory for better efficiency Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix compilation error Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix: resolve compile error with USE_ELPA=OFF + BUILD_TESTING=ON and switch to nvtx3 headers when CUDA_VERSION >= 12090 (#6497) * Fix: switch to nvtx3 headers when CUDA_VERSION >= 12090 Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix: resolve compile error with USE_ELPA=OFF + BUILD_TESTING=ON Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix dsp compilation problem (#6499) * Fix: Fix crash in Debug build with multi-GPU due to forced cudaSetDevice(0) (#6498) Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Removed the temporary variable DMRGint_full when transitioning from 2D block parallelism to serial in Hcontainer(develop) (#6489) * delete tem Hcontainer to reduce memory usage * simplify the compute code * change DM2D_tmp to dm2d_tmp, use vector instead of new * Update version to 3.9.0.14 (#6504) * Refactor: Remove the GlobalC from sep_cell and vsep_cell * Removed GlobalC::sep_cell and GlobalC::vsep_cell from GlobalC * Integrated sep_cell into UnitCell * Integrated vsep_cell into esolver_ks_pw * Added empty constructors and destructors for Sep_Pot and Sep_Cell to facilitate unit testing compilation --------- Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> Co-authored-by: Critsium <[email protected]> Co-authored-by: Tianxiang Wang <[email protected]> Co-authored-by: zgn-26714 <[email protected]> Co-authored-by: Erjie Wu <[email protected]> Co-authored-by: Mohan Chen <[email protected]>
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Bumps [actions/setup-python](https://github.com/actions/setup-python) from 5 to 6. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](actions/setup-python@v5...v6) --- updated-dependencies: - dependency-name: actions/setup-python dependency-version: '6' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
kluonj
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Sep 28, 2025
…w. (deepmodeling#6490) * Feature: add DFT-1/2 and shell DFT-1/2, currently only support PW esolver_ks_pw. * Added Sep, Sep_Cell, and VSep to organize the self-energy potential of DFT-1/2 * Added a new effective potential pot_sep for calculating the self-energy potential * Added initialization of the self-energy potential in the esolver_ks_pw control flow * Added the keyword SEP_FILES in the STRU file for reading self-energy potential files * Added the dfthalf_type keyword in INPUT to enable DFT-1/2 and shell DFT-1/2 * Fix: Compilation error in DeepKS unit tests after adding DFT-1/2 * Fix: Add the additional files to Makefile.Objects * Build(deps): Bump actions/setup-python from 5 to 6 (deepmodeling#6492) Bumps [actions/setup-python](https://github.com/actions/setup-python) from 5 to 6. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](actions/setup-python@v5...v6) --- updated-dependencies: - dependency-name: actions/setup-python dependency-version: '6' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> * [Refactor] Move hardware initializer out from esolver code (deepmodeling#6494) * Move hardware initializer out from esolver * Remove useless codes * Remove finalize code out * Feature: support NVTX profiling via timer_enable_nvtx flag (deepmodeling#6495) * Feature: support NVTX profiling via timer_enable_nvtx flag Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Add timer_enable_nvtx section in markdown Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix: Use __USE_NVTX macro to avoid NVTX linking errors in tests. Clarify in docs that timer_enable_nvtx parameter only takes effect on CUDA platforms. Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: Optimize Davidson by fusing operators, offloading CPU computation to GPU, and reducing memory transfers (deepmodeling#6493) * Perf: Optimize Diago_DavSubspace with GPU operators by adding and fusing custom kernels. Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: reduce memory allocation and copy in Diago_DavSubspace::diag_zhegvx Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: Replace loop-based 2D copy and memset with memcpy_2d_op, memset_2d_op Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: use warp reduce instead of shared memory for better efficiency Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix compilation error Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix: resolve compile error with USE_ELPA=OFF + BUILD_TESTING=ON and switch to nvtx3 headers when CUDA_VERSION >= 12090 (deepmodeling#6497) * Fix: switch to nvtx3 headers when CUDA_VERSION >= 12090 Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix: resolve compile error with USE_ELPA=OFF + BUILD_TESTING=ON Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix dsp compilation problem (deepmodeling#6499) * Fix: Fix crash in Debug build with multi-GPU due to forced cudaSetDevice(0) (deepmodeling#6498) Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Removed the temporary variable DMRGint_full when transitioning from 2D block parallelism to serial in Hcontainer(develop) (deepmodeling#6489) * delete tem Hcontainer to reduce memory usage * simplify the compute code * change DM2D_tmp to dm2d_tmp, use vector instead of new * Update version to 3.9.0.14 (deepmodeling#6504) * Refactor: Remove the GlobalC from sep_cell and vsep_cell * Removed GlobalC::sep_cell and GlobalC::vsep_cell from GlobalC * Integrated sep_cell into UnitCell * Integrated vsep_cell into esolver_ks_pw * Added empty constructors and destructors for Sep_Pot and Sep_Cell to facilitate unit testing compilation --------- Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> Co-authored-by: Critsium <[email protected]> Co-authored-by: Tianxiang Wang <[email protected]> Co-authored-by: zgn-26714 <[email protected]> Co-authored-by: Erjie Wu <[email protected]> Co-authored-by: Mohan Chen <[email protected]>
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Bumps actions/setup-python from 5 to 6.
Release notes
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Commits
e797f83Upgrade to node 24 (#1164)3d1e2d2Revert "Enhance cache-dependency-path handling to support files outside the w...65b0712Clarify pythonLocation behavior for PyPy and GraalPy in environment variables...5b668cfBump actions/checkout from 4 to 5 (#1181)f62a0e2Change missing cache directory error to warning (#1182)9322b3cUpgrade setuptools to 78.1.1 to fix path traversal vulnerability in PackageIn...fbeb884Bump form-data to fix critical vulnerabilities #182 & #183 (#1163)03bb615Bump idna from 2.9 to 3.7 in /tests/data (#843)36da51dAdd version parsing from Pipfile (#1067)3c6f142update documentation (#1156)Dependabot will resolve any conflicts with this PR as long as you don't alter it yourself. You can also trigger a rebase manually by commenting
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